Dear All,

I have a problem in the data file. I checked in pair_colloid.cpp file.

Let me reproduce some pieces:

void PairColloid::compute(int eflag, int vflag)

// loop over neighbors of my atoms

for (ii = 0; ii < inum; ii++) {

i = ilist[ii];

xtmp = x[i][0];

ytmp = x[i][1];

ztmp = x[i][2];

itype = type[i];

jlist = firstneigh[i];

jnum = numneigh[i];

for (jj = 0; jj < jnum; jj++) {

j = jlist[jj];

factor_lj = special_lj[sbmask(j)];

j &= NEIGHMASK;

delx = xtmp - x[j][0];

dely = ytmp - x[j][1];

delz = ztmp - x[j][2];

rsq = delx*delx + dely*dely + delz*delz;

jtype = type[j];

My question is: what are i and j variables (i=ilist[ii]; j=jlist[jj])? also inum and jnum?

May be answer is here, but I can not follow.

inum = list->inum;

ilist = list->ilist;

numneigh = list->numneigh;

firstneigh = list->firstneigh;

In this part, it is mentioned if rsq <= diameter of monodisperse particles K[0], then I should get

the error message LARGE/LARGE overlap for colloidal particles. But in my case, I am getting

the error message even though rsq> diameter.

My another question is: when the following method is executed?

double PairColloid::single(int i, int j, int itype, int jtype, double rsq,

double factor_coul, double factor_lj,

double &fforce)

Thanks for any help,

Bandy